(5beta,10alpha,13R)-3alpha-Hydroxypimara-8(14),15-diene-12-one
| Internal ID | 30027f9b-2549-4b98-aa6a-6bd944ae7412 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,4aS,4bS,7R,8aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3=CC(C(=O)CC3C2(CCC1O)C)(C)C=C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H](C([C@H]1CCC3=C[C@@](C(=O)C[C@H]23)(C)C=C)(C)C)O |
| InChI | InChI=1S/C20H30O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20-/m0/s1 |
| InChI Key | XSAIAQPPQRTIGN-AFJOWOCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7274 | 72.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6604 | 66.04% |
| P-glycoprotein inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein substrate | - | 0.8767 | 87.67% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.8136 | 81.36% |
| CYP2C19 inhibition | - | 0.5751 | 57.51% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.8741 | 87.41% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | - | 0.8805 | 88.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5668 | 56.68% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | + | 0.6059 | 60.59% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | + | 0.5678 | 56.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6790 | 67.90% |
| Acute Oral Toxicity (c) | III | 0.8856 | 88.56% |
| Estrogen receptor binding | + | 0.6189 | 61.89% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | + | 0.5335 | 53.35% |
| PPAR gamma | + | 0.6763 | 67.63% |
| Honey bee toxicity | - | 0.7780 | 77.80% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.81% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.91% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.94% | 99.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.43% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.69% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.65% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.56% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.17% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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